From owner-chemistry@ccl.net Thu May 27 02:25:00 2021 From: "Mark Zottola mzottola(-)gmail.com" To: CCL Subject: CCL: UV-Vis Message-Id: <-54348-210527021647-4597-uUTIwfHHz+mWAaeW8BGycg],[server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="000000000000bba11f05c349b37e" Date: Thu, 27 May 2021 15:16:27 +0900 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola%gmail.com] --000000000000bba11f05c349b37e Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Sounds like chemistry to me. Did they validate the product by any other spectroscopic means - MS, NMR or IR? If you're doing redox chemistry on conjugated systems, rearrangements can occur. Also, 254-ish is the lambda max for benzene. That just does not go away. I'd say they need to validate their structure before chasing this wild hare. On Thu, May 27, 2021, 11:09 Victor Rosas Garcia rosas.victor++gmail.com < owner-chemistry()ccl.net> wrote: > Hello Nico, > > Could it be that the extra aromatic ring reduces the solubility so much > that it is very hard to measure a UV-Vis spectrum? > > Just a thought. > > Victor > > El mi=C3=A9, 26 may 2021 a las 4:34, Nico green nicogreen6[-]gmail.com (< > owner-chemistry,+,ccl.net>) escribi=C3=B3: > >> >> Sent to CCL by: "Nico green" [nicogreen6^_^gmail.com] >> Hello all, >> >> I have been asked by an experimental colleague to assist them to explain >> the >> lack of UV of a compound. >> They have the starting material with 2 Ph ring and it is UV, however >> after an >> oxidative addition/reductive elimination which adds another aromatic >> ring, the >> molecule loses its UV. >> How can I model and rationalize this observation via calculations? >> >> Thanks to everybody >> >> Nico >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY,+,ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net or use>> >> >> --000000000000bba11f05c349b37e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Sounds like chemistry to me. Did they validate the produc= t by any other spectroscopic means - MS, NMR or IR? If you're doing red= ox chemistry on conjugated systems, rearrangements can occur. Also, 254-ish= is the lambda max for benzene.=C2=A0 That just does not go away. I'd s= ay they need to validate their structure before chasing this wild hare.
On T= hu, May 27, 2021, 11:09 Victor Rosas Garcia rosas.victor++gmail.com <ow= ner-chemistry()ccl.net> wrote:
Hello Nico,

Could it be th= at the extra aromatic ring reduces the solubility so much that it is very h= ard to measure a UV-Vis spectrum?

Just a thought.<= /div>

Victor

El mi=C3=A9, 26 may 2021 a las 4:3= 4, Nico green nicogreen6[-]gmail.com (<owner-chemistry,+,ccl.net&g= t;) escribi=C3=B3:

Sent to CCL by: "Nico=C2=A0 green" [nicogreen6^_^gmail.com]=
Hello all,

I have been asked by an experimental colleague to assist them to explain th= e
lack of UV of a compound.
They have the starting material with 2 Ph ring and it is UV, however after = an
oxidative addition/reductive elimination which adds another aromatic ring, = the
molecule loses its UV.
How can I model and rationalize this observation via calculations?

Thanks to everybody

Nico



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY,+,ccl.net or use:
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--000000000000bba11f05c349b37e-- From owner-chemistry@ccl.net Thu May 27 03:08:01 2021 From: "John Keller jwkeller|a|alaska.edu" To: CCL Subject: CCL:G: generating or plotting electrostatic potential surface with gaussview Message-Id: <-54349-210527030649-22939-N3U8L3ZT1UIlsKmetQh4pQ(_)server.ccl.net> X-Original-From: John Keller Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8" Date: Wed, 26 May 2021 23:06:38 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller^-^alaska.edu]

Hi Bi= jan,

First, add =E2=80=9Cformcheck=E2=80=9D to the = route section of your Gaussian .com file. Say, like this for ethylene:

<= p class=3DMsoNormal> 

%NProcShared=3D4
#N B3LYP/6-31G(d,p) SP GFINPUT POP=3DFULL formcheck
 
C2H4
 
0 1=

C 0.00000000 0.000=
00000 0.00000000
C =
1.30900000 0.00000000 -0.00000000
H 1.85400000 -0.03816619 0.94319581
H 1.85400000 0.03816619 -0.94319581<=
/o:p>
H -0.54500000 -0.0381661=
8 0.94319581
H -0.5=
4500000 0.03816619 -0.94319581
 

This s= aves a formatted checkpoint file as Test.fchk. Open that with GaussView. Go= the Results, Surfaces/Contours; Cube Actions, New Cube, Total Density. The= n Surface Actions, New Mapped Surface, ESP, OK. To get a nice full RGB surf= ace adjust the lower and upper ES values along the color scale.

If you want to show MOs, do New cube, Molecular orbital. The = free WebMO website https://www.webm= o.net/demo/ =C2=A0can visualize MOs and ESP surfaces also: just upload = the .log file from your POP job output.

Hope that = helps,

John Keller

Universi= ty of Alaska Fairbanks

 

 

Sent from Mail for Windows = 10

 

From: <= /b>Bijan Mondal mondal.bijan(-)g= mail.com
Sent: Wednesday, May 26, 2021 8:03 AM
To: = Keller, John W
Su= bject: CCL:G: generating or plotting electrostatic potential surface wi= th gaussview

 

Hello,

I need help with the abo= ve.

I did a MO calculation with POP=3DFU= LL keyword in a SP calculation. Then I used cubegen keyword (since gaussian= is only installed away from us at the central facility) and the following = command line to generate the SCF density as well as potential density. Howe= ver, I failed to generate the ESP on full electron density (this is how I s= hould generate the electrostatic potential surface, I guess!) Neither I cou= ld generate the HOMO, LUMO, and other MOs from the .cube files. Please help= me in this regard. Or if anyone knows any tricks!

 

I get the followi= ng error: 

 

surface build failed! 

reading cube file 

writing grid data 

opening grid fi= le 

no data to plot 

=

isovalue may be out of range

 

cubegen= 0 density L1.fchk L1_dens.cube 80

=  

cubegen 0 potential L1.fchk= L1_esp.cube 80

 

I also tried other combinations = ;like..

 

=

  cubegen 1 density=3Dscf L1.fchk another.cube -3= h

  cubegen 1 density=3Dscf L1.fch= k another.cube -3 100 h  

&nbs= p;

regards,

<= div>

 

--=

=

-----------------------------------------------------

<= /div>

Dr. Bijan Mondal
Universit=C3=A4t Regensburg, Germany

--------= ----------------------------------------------

 

= From owner-chemistry@ccl.net Thu May 27 04:53:01 2021 From: "Nico Green nicogreen6(!)gmail.com" To: CCL Subject: CCL: UV-Vis Message-Id: <-54350-210527045133-11803-tJE+D7sLRC59TAO52AR/5A*server.ccl.net> X-Original-From: Nico Green Content-Type: multipart/alternative; boundary="0000000000001d173d05c34bdd12" Date: Thu, 27 May 2021 10:44:46 +0200 MIME-Version: 1.0 Sent to CCL by: Nico Green [nicogreen6(0)gmail.com] --0000000000001d173d05c34bdd12 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi everyone, thanks for all your comments. Yes, they have the structure validated via NMR and HRMS. It is a protected sugar which are always visible. There is a free amine which can maybe play some effect? They have very similar compounds regarding the aromatic Substituents, and there's no problem with them. There's some effect which we don't know yet how to explain. Best, Nico On Thu, 27 May 2021, 10:03 Mark Zottola mzottola(-)gmail.com, < owner-chemistry[-]ccl.net> wrote: > Sounds like chemistry to me. Did they validate the product by any other > spectroscopic means - MS, NMR or IR? If you're doing redox chemistry on > conjugated systems, rearrangements can occur. Also, 254-ish is the lambda > max for benzene. That just does not go away. I'd say they need to valida= te > their structure before chasing this wild hare. > > On Thu, May 27, 2021, 11:09 Victor Rosas Garcia rosas.victor++gmail.com < > owner-chemistry#%#ccl.net> wrote: > >> Hello Nico, >> >> Could it be that the extra aromatic ring reduces the solubility so much >> that it is very hard to measure a UV-Vis spectrum? >> >> Just a thought. >> >> Victor >> >> El mi=C3=A9, 26 may 2021 a las 4:34, Nico green nicogreen6[-]gmail.com (= < >> owner-chemistry,+,ccl.net>) escribi=C3=B3: >> >>> >>> Sent to CCL by: "Nico green" [nicogreen6^_^gmail.com] >>> Hello all, >>> >>> I have been asked by an experimental colleague to assist them to explai= n >>> the >>> lack of UV of a compound. >>> They have the starting material with 2 Ph ring and it is UV, however >>> after an >>> oxidative addition/reductive elimination which adds another aromatic >>> ring, the >>> molecule loses its UV. >>> How can I model and rationalize this observation via calculations? >>> >>> Thanks to everybody >>> >>> Nico >>> >>> >>> >>> -=3D This is automatically added to each message by the mailing script = =3D- >>> E-mail to subscribers: CHEMISTRY,+,ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net or use>>> >>> >>> --0000000000001d173d05c34bdd12 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi everyone, thanks for all your comments.
Yes, they have the structure validated via NMR and HRMS. It is a protect= ed sugar which are always visible. There is a free amine which can maybe pl= ay some effect?
They have very similar compounds reg= arding the aromatic Substituents, and there's no problem with them.
There's some effect which we don't know yet how= to explain.

Best,
=
Nico

On Thu, 27 May 2021, 10:03 Mark Zottola mzott= ola(-)gmail.com, <owner-chemistry[-]ccl.net> wrote:
Sounds like chemistry to me. Di= d they validate the product by any other spectroscopic means - MS, NMR or I= R? If you're doing redox chemistry on conjugated systems, rearrangement= s can occur. Also, 254-ish is the lambda max for benzene.=C2=A0 That just d= oes not go away. I'd say they need to validate their structure before c= hasing this wild hare.

On Thu, May 27, 2021, 11:09 Victor Rosas Garcia rosas= .victor++= gmail.com <owner-chemistry#%#ccl.net> wrote:
=
Hello Nico,

Could it be that the extra aromatic ring reduces the s= olubility so much that it is very hard to measure a UV-Vis spectrum?
<= div>
Just a thought.

Victor

El mi=C3=A9, 26 may 2021 a las 4:34, Nico green nicogreen6[-]gmail.com (<owner-chemistry,+,ccl.net>) escribi=C3=B3:=

Sent to CCL by: "Nico=C2=A0 green" [nicogreen6^_^gma= il.com]
Hello all,

I have been asked by an experimental colleague to assist them to explain th= e
lack of UV of a compound.
They have the starting material with 2 Ph ring and it is UV, however after = an
oxidative addition/reductive elimination which adds another aromatic ring, = the
molecule loses its UV.
How can I model and rationalize this observation via calculations?

Thanks to everybody

Nico



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY,+,ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www= .ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www= .ccl.net/cgi-bin/ccl/send_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.cc= l.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net
Job: http://www.ccl.net/jobs
Conferences: http://= server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.= ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammer= s.txt

RTFI: http://www.ccl.net/= chemistry/aboutccl/instructions/


--0000000000001d173d05c34bdd12-- From owner-chemistry@ccl.net Thu May 27 08:53:01 2021 From: "Jean-Pierre DJUKIC djukic]|[unistra.fr" To: CCL Subject: CCL: [July 5th 2021] Online-ICNI Symposium, the international symposium on Non-covalent Interactions Message-Id: <-54351-210527054348-3161-VhHFY1DZjbVXN/y0zzwM2A%server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Language: fr Content-Type: multipart/alternative; boundary="------------815BC8FF11C44D92323F5F43" Date: Thu, 27 May 2021 11:43:28 +0200 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic(-)unistra.fr] This is a multi-part message in MIME format. --------------815BC8FF11C44D92323F5F43 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: quoted-printable Dear Colleagues, In those challenging times of=C2=A0 travel restrictions, the IAB and loca= l=20 organizing committee of the "physical" second International Conference=20 on Noncovalent Interactions (Strasbourg July 2022, more information at=20 http://icni2021.unistra.fr) organizes a free online symposium: _*the /Online-ICNI/*_/_*S*_//_*ymposium*_/_*-July 5th 2021*_ with 10 speakers from several continents and various fields of research. *The Online-ICNI Symposium=C2=A0 web site is=C2=A0 active and registratio= ns are=20 now=C2=A0 open until July 3rd 2021* *Check the program and register here*: *https://online-icni.sciencesconf.org/* Don't miss this unique symposium ! (Online attendance is free of charge but registration is mandatory) Register now=C2=A0 ! We look forward to meeting you online ! +++++++++++++++++++++++++ Attend the Second International Conference on Noncovalent Interactions ! DEFERRED TO July 18th-22nd 2022 in persona University of Strasbourg http://icni2021.unistra.fr stay tuned :https://twitter.com/IcniStrasbourg ++++++++++++++++++++++++++++++ --=20 L'absence de virus dans ce courrier =C3=A9lectronique a =C3=A9t=C3=A9 v=C3= =A9rifi=C3=A9e par le logiciel antivirus Avast. https://www.avast.com/antivirus --------------815BC8FF11C44D92323F5F43 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

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